bromogallane | 43244-07-1

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 后过渡金属盐
• 英文名称: bromogallane
• CAS: 43244-07-1
• 化学式: BrGaH₂
• 分子量: 151.643
• InChiKey: IDMNIYARCHOEBV-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.07
• 重原子数：
  2.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  以 neat (no solvent, solid phase) 为溶剂， 生成 gallium monodeuteride 、 bromogallane 、 Deuteriogallane 、 、
  参考文献：
  名称：

  Insights into the Thermal Fragmentation of Intramolecularly Coordinated Gallanes. A Matrix-Isolation FTIR Study

  摘要：

  High-vacuum thermolyses (400-1000 degreesC) of the intramolecularly coordinated gallanes [Me2N(CH2)(3)](2)GaX [X = Cl (1), Br (2)] and (Me2NCH2CD2CH2)(2)GaBr (2D(4)) have been investigated with matrix-isolation FTIR techniques. Around 850 degreesC, the fragmentation of these compounds was completed, and their typical IR absorptions could no longer be detected in argon matrices. Products have been identified with IR spectroscopy with the help of ab initio and DFT calculations and known literature data. In the case of precursors 1 and 2, respectively, we identified GaH3, XGaH2, X2GaH, GaH, GaX, HX, HCN, CH4, H2C=CH2, H2C=CHCH3, H2C=NMe, [H2CCHCH2](.), and H2C CHCH2NMe2. In the case of the precursor 2D(4), we found GaH3, GaH2D, BrGaH2, BrGaDH, GaH, GaD, GaBr, HBr, HCN, CH4, H2C=CD2, H2C=CDCH3, H2C=NMe, [H2CCDCH2](.), and H2C=CDCH2NMe2. Among the monomeric hydrides, BrGaH,. and BrGaDH were isolated for the first time. These compounds have been characterized by their six normal modes, and the experimental frequencies have been compared to the results of MP2(fc)/6-311+G(2d,p) and B3LYP/6-311+G(2d,p) calculations. These results have been interpreted by assuming that the intramolecularly coordinated precursors 1, 2, and 2D(4) eliminate their ligands through Ga-C homolysis and beta-hydrogen elimination.

  DOI：

  10.1021/ic035496a

文献信息

• Insights into the Thermal Fragmentation of Intramolecularly Coordinated Gallanes. A Matrix-Isolation FTIR Study
  作者：Eliza Gemel、Jens Müller

  DOI：10.1021/ic035496a

  日期：2004.6.28

  High-vacuum thermolyses (400-1000 degreesC) of the intramolecularly coordinated gallanes [Me2N(CH2)(3)](2)GaX [X = Cl (1), Br (2)] and (Me2NCH2CD2CH2)(2)GaBr (2D(4)) have been investigated with matrix-isolation FTIR techniques. Around 850 degreesC, the fragmentation of these compounds was completed, and their typical IR absorptions could no longer be detected in argon matrices. Products have been identified with IR spectroscopy with the help of ab initio and DFT calculations and known literature data. In the case of precursors 1 and 2, respectively, we identified GaH3, XGaH2, X2GaH, GaH, GaX, HX, HCN, CH4, H2C=CH2, H2C=CHCH3, H2C=NMe, [H2CCHCH2](.), and H2C CHCH2NMe2. In the case of the precursor 2D(4), we found GaH3, GaH2D, BrGaH2, BrGaDH, GaH, GaD, GaBr, HBr, HCN, CH4, H2C=CD2, H2C=CDCH3, H2C=NMe, [H2CCDCH2](.), and H2C=CDCH2NMe2. Among the monomeric hydrides, BrGaH,. and BrGaDH were isolated for the first time. These compounds have been characterized by their six normal modes, and the experimental frequencies have been compared to the results of MP2(fc)/6-311+G(2d,p) and B3LYP/6-311+G(2d,p) calculations. These results have been interpreted by assuming that the intramolecularly coordinated precursors 1, 2, and 2D(4) eliminate their ligands through Ga-C homolysis and beta-hydrogen elimination.